ethyl 6-(2,2-dimethylpropanoyl)-3,4-dimethyl-1-oxo-2,5-dihydrothiopyran-6-carboxylate

C15H24O4S — CID 134925131

IUPACethyl 6-(2,2-dimethylpropanoyl)-3,4-dimethyl-1-oxo-2,5-dihydrothiopyran-6-carboxylate
SMILESCCOC(=O)C1(C(=O)C(C)(C)C)CC(C)=C(C)CS1=O
InChIInChI=1S/C15H24O4S/c1-7-19-13(17)15(12(16)14(4,5)6)8-10(2)11(3)9-20(15)18/h7-9H2,1-6H3
InChIKeyBLKIGWPIDSRFDQ-UHFFFAOYSA-N
MW300.42 g/mol
LogP2.39
Rot. Bonds3

About ethyl 6-(2,2-dimethylpropanoyl)-3,4-dimethyl-1-oxo-2,5-dihydrothiopyran-6-carboxylate

ethyl 6-(2,2-dimethylpropanoyl)-3,4-dimethyl-1-oxo-2,5-dihydrothiopyran-6-carboxylate (PubChem CID 134925131) has the molecular formula C15H24O4S and a molecular weight of 300.42 g/mol. Its IUPAC name is ethyl 6-(2,2-dimethylpropanoyl)-3,4-dimethyl-1-oxo-2,5-dihydrothiopyran-6-carboxylate.

Molecular Properties

Compound Nameethyl 6-(2,2-dimethylpropanoyl)-3,4-dimethyl-1-oxo-2,5-dihydrothiopyran-6-carboxylate
PubChem CID134925131
Molecular FormulaC15H24O4S
Molecular Weight300.42 g/mol
Exact Mass300.14
IUPAC Nameethyl 6-(2,2-dimethylpropanoyl)-3,4-dimethyl-1-oxo-2,5-dihydrothiopyran-6-carboxylate
SMILESCCOC(=O)C1(C(=O)C(C)(C)C)CC(C)=C(C)CS1=O
InChIInChI=1S/C15H24O4S/c1-7-19-13(17)15(12(16)14(4,5)6)8-10(2)11(3)9-20(15)18/h7-9H2,1-6H3
InChIKeyBLKIGWPIDSRFDQ-UHFFFAOYSA-N
XLogP2.39
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.42
LogP ≤ 52.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 6-(2,2-dimethylpropanoyl)-3,4-dimethyl-1-oxo-2,5-dihydrothiopyran-6-carboxylate?
The IUPAC name of ethyl 6-(2,2-dimethylpropanoyl)-3,4-dimethyl-1-oxo-2,5-dihydrothiopyran-6-carboxylate (CID 134925131) is ethyl 6-(2,2-dimethylpropanoyl)-3,4-dimethyl-1-oxo-2,5-dihydrothiopyran-6-carboxylate.
What is the SMILES notation for ethyl 6-(2,2-dimethylpropanoyl)-3,4-dimethyl-1-oxo-2,5-dihydrothiopyran-6-carboxylate?
The canonical SMILES for ethyl 6-(2,2-dimethylpropanoyl)-3,4-dimethyl-1-oxo-2,5-dihydrothiopyran-6-carboxylate is CCOC(=O)C1(C(=O)C(C)(C)C)CC(C)=C(C)CS1=O.
What is the InChIKey of ethyl 6-(2,2-dimethylpropanoyl)-3,4-dimethyl-1-oxo-2,5-dihydrothiopyran-6-carboxylate?
The InChIKey is BLKIGWPIDSRFDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24O4S/c1-7-19-13(17)15(12(16)14(4,5)6)8-10(2)11(3)9-20(15)18/h7-9H2,1-6H3.
What are the key properties of ethyl 6-(2,2-dimethylpropanoyl)-3,4-dimethyl-1-oxo-2,5-dihydrothiopyran-6-carboxylate?
ethyl 6-(2,2-dimethylpropanoyl)-3,4-dimethyl-1-oxo-2,5-dihydrothiopyran-6-carboxylate has a molecular weight of 300.42 g/mol, XLogP of 2.39, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-(2,2-dimethylpropanoyl)-3,4-dimethyl-1-oxo-2,5-dihydrothiopyran-6-carboxylate is sourced from PubChem (CID 134925131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).